Title :
Accurate modeling of inter- and intra-molecular interactions in 1,4-dihydroxynaphthalene in the 0.5-6 terahertz region
Author :
Ponseca, C. ; Cadatal, M. ; Pobre, R. ; Quiroga, R. ; Murakami, H. ; Ono, S. ; Sarukura, N. ; Nishizawa, J. ; Suto, K. ; Sasaki, T. ; Tanno, T. ; Tominaga, K.
Author_Institution :
Inst. of Molecular Sci., Okazaki
Abstract :
Semi-empirical calculations successfully predicted the terahertz (THz) absorption spectrum associated with intra- and intermolecular interactions in 1,4-dihydroxynaphthalene. Results are in excellent agreement with spectroscopy data in the 0.5-6 THz region using GaP wave THz source.
Keywords :
gallium compounds; intermolecular mechanics; molecular dynamics method; submillimetre wave spectroscopy; 1,4-dihydroxynaphthalene; GaP wave THz source; THz absorption spectrum; frequency 0.5 THz to 6 THz; intermolecular interactions; intramolecular interactions; terahertz absorption spectrum; Absorption; Chemical lasers; Computational efficiency; Concurrent computing; Frequency; Infrared spectra; Predictive models; Spectroscopy; Tunable circuits and devices; Vibrations;
Conference_Titel :
Lasers and Electro-Optics, 2007. CLEO 2007. Conference on
Conference_Location :
Baltimore, MD
Print_ISBN :
978-1-55752-834-6
DOI :
10.1109/CLEO.2007.4452448
